Computational and experimental evidence for a new TM–N3/C moiety family in non-PGM electrocatalysts

In the present work, we demonstrate that the formation energies of previously unexplored single and double carbon vacancy based TM-N3/C defect moieties are favourable. This prediction suggests that these defect motifs, in particular DV-Fe-N3/C can form during high-temperature catalyst synthesis. Defect specific N 1s core-level shifts were computed from first-principles for the deconvolution of XPS observations.